1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C35H41FN6O5 — CID 10122251

IUPAC1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1cc(Nc2cc(=O)n(CCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C35H41FN6O5/c1-3-23-17-24(8-7-22(23)2)37-31-20-32(43)41(35(47)38-31)12-6-4-5-11-39-13-15-40(16-14-39)30-19-29-26(18-28(30)36)33(44)27(34(45)46)21-42(29)25-9-10-25/h7-8,17-21,25,37H,3-6,9-16H2,1-2H3,(H,38,47)(H,45,46)
InChIKeyLGKFWTBHZUFRPF-UHFFFAOYSA-N
MW644.75 g/mol
LogP4.63
Rot. Bonds12

About 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10122251) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID10122251
Molecular FormulaC35H41FN6O5
Molecular Weight644.75 g/mol
Exact Mass644.31
IUPAC Name1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1cc(Nc2cc(=O)n(CCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C35H41FN6O5/c1-3-23-17-24(8-7-22(23)2)37-31-20-32(43)41(35(47)38-31)12-6-4-5-11-39-13-15-40(16-14-39)30-19-29-26(18-28(30)36)33(44)27(34(45)46)21-42(29)25-9-10-25/h7-8,17-21,25,37H,3-6,9-16H2,1-2H3,(H,38,47)(H,45,46)
InChIKeyLGKFWTBHZUFRPF-UHFFFAOYSA-N
XLogP4.63
TPSA132.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 10122251) is 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCc1cc(Nc2cc(=O)n(CCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LGKFWTBHZUFRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-3-23-17-24(8-7-22(23)2)37-31-20-32(43)41(35(47)38-31)12-6-4-5-11-39-13-15-40(16-14-39)30-19-29-26(18-28(30)36)33(44)27(34(45)46)21-42(29)25-9-10-25/h7-8,17-21,25,37H,3-6,9-16H2,1-2H3,(H,38,47)(H,45,46).
What are the key properties of 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 644.75 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10122251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).